1-methyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 755260
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: n1(c(=O)n(c2c1cncc2)C)Cc1nc2n(c1)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)Cn1c(=O)n(c2c1cncc2)C
• InChI: InChI=1S/C16H15N5O/c1-11-4-6-20-9-12(18-15(20)7-11)10-21-14-8-17-5-3-13(14)19(2)16(21)22/h3-9H,10H2,1-2H3
• InChIKey: BGOIHIGAIPRZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 1-methyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)imidazo[4,5-c]pyridin-2-one
• 别名: 1-methyl-3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08956083
• LogD (pH = 7.4): 0.99675447
• Log P: 1.1234057
• 摩尔折射率: 83.0797 cm^3
• 极化性: 30.86241 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.85
• 极化表面积: 57.12 Å^2
• 可自由旋转的化学键: 2